X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of PAHs: fluoranthene and acenaphthene

Main Article Content

Wioleta Śmiszek-Lindert
Anna Michta
Aleksandra Tyl
Grzegorz Małecki
Elżbieta Chełmecka
Sławomir Maślanka

Abstract

The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. The acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9) Å, b = 13.9800 (15) Å, c = 8.2638 (8) Å, Z = 4 and V = 2135.5 (4) Å3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.349 (2) Å, b = 6.2273 (5) Å, c = 19.861 (2) Å, β = 109.787 (13)°, Z = 8 and unit cell volume is 832.41 (16) Å3. The structure was solved by direct methods and refined by full-matrix least squares based on F2 with weight w=1/[σ2(F02)+(0.0702P)2+0.5131P] where P=(F02+2Fc2)/3 and w=1/[σ2(F02)+(0.0589P)2] where P = (F02 +2Fc2)/3 for fluoranthene and acenaphthene respectively. Theoretical calculations of the title compounds isolated molecule have been carried out using DFT at the B3LYP level. The intermolecular interactions in the crystal structure, for both the title PAHs, were analyzed using Hirshfeld surfaces computational method.

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...

Article Details

How to Cite
[1]
W. Śmiszek-Lindert, A. Michta, A. Tyl, G. Małecki, E. Chełmecka, and S. Maślanka, “X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of PAHs: fluoranthene and acenaphthene”, J. Serb. Chem. Soc., vol. 80, no. 12, pp. 1489–1504, Dec. 2015.
Section
Inorganic Chemistry